7-fluoro-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzofuran-2-carboxamide

• ChemBase编号: 456568
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C17H16FN3O2/c1-9-12-3-2-4-13(18)16(12)23-15(9)17(22)20-11-5-6-14-10(7-11)8-19-21-14/h2-4,8,11H,5-7H2,1H3,(H,19,21)(H,20,22)
• InChIKey: KZCRUCOIMHXCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3146925
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4083316
• LogD (pH = 7.4): 2.4084444
• Log P: 2.4084463
• 摩尔折射率: 84.6766 cm^3
• 极化性: 32.026897 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.17
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 2